4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one

C22H19Cl2N5O2S — CID 26504074

IUPAC4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cn3c(=S)oc4cc(Cl)ccc43)CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H19Cl2N5O2S/c23-15-6-7-17-19(12-15)31-22(32)28(17)14-26-8-10-27(11-9-26)18-13-25-29(21(30)20(18)24)16-4-2-1-3-5-16/h1-7,12-13H,8-11,14H2
InChIKeyARXOKAUGYFUGFQ-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.60
Rot. Bonds4

About 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 26504074) has the molecular formula C22H19Cl2N5O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID26504074
Molecular FormulaC22H19Cl2N5O2S
Molecular Weight488.40 g/mol
Exact Mass487.06
IUPAC Name4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cn3c(=S)oc4cc(Cl)ccc43)CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H19Cl2N5O2S/c23-15-6-7-17-19(12-15)31-22(32)28(17)14-26-8-10-27(11-9-26)18-13-25-29(21(30)20(18)24)16-4-2-1-3-5-16/h1-7,12-13H,8-11,14H2
InChIKeyARXOKAUGYFUGFQ-UHFFFAOYSA-N
XLogP4.60
TPSA59.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
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CID 31921656
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
4-chloro-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26044700
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
4-chloro-5-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 17434295
4-chloro-5-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31922389
4-chloro-2-phenyl-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 133306124
4-chloro-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
CID 26451386
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
CID 9445658

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 26504074) is 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N2CCN(Cn3c(=S)oc4cc(Cl)ccc43)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is ARXOKAUGYFUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2S/c23-15-6-7-17-19(12-15)31-22(32)28(17)14-26-8-10-27(11-9-26)18-13-25-29(21(30)20(18)24)16-4-2-1-3-5-16/h1-7,12-13H,8-11,14H2.
What are the key properties of 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 488.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 26504074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).